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In Silico Modeling and Structural Analysis of Soluble Epoxide Hydrolase Inhibitors for Enhanced Therapeutic Design

Molecules (Basel, Switzerland), 2023-08, Vol.28 (17), p.6379

2023

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Shaping the Future of Obesity Treatment: In Silico Multi-Modeling of IP6K1 Inhibitors for Obesity and Metabolic Dysfunction

Pharmaceuticals (Basel, Switzerland), 2024-02, Vol.17 (2), p.263

2024

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Predicting the Surface Tension of Deep Eutectic Solvents: A Step Forward in the Use of Greener Solvents

Molecules (Basel, Switzerland), 2022-07, Vol.27 (15), p.4896

2022

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Toxicity Assessment of the Binary Mixtures of Aquatic Organisms Based on Different Hypothetical Descriptors

Molecules (Basel, Switzerland), 2022-09, Vol.27 (19), p.6389

2022

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In silico characterization of aryl benzoyl hydrazide derivatives as potential inhibitors of RdRp enzyme of H5N1 influenza virus

Frontiers in pharmacology, 2022-09, Vol.13, p.1004255-1004255

2022

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Adsorption of Peptides onto Carbon Nanotubes Grafted with Poly(ethylene Oxide) Chains: A Molecular Dynamics Simulation Study

Nanomaterials (Basel, Switzerland), 2022-10, Vol.12 (21), p.3795

2022

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N2O Hydrogenation on Silver Doped Gold Catalysts, a DFT Study

Nanomaterials (Basel, Switzerland), 2022-01, Vol.12 (3), p.394

2022

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Janus Gold Nanoparticles from Nanodroplets of Alkyl Thiols: A Molecular Dynamics Study

Langmuir, 2017-03, Vol.33 (12), p.3056-3067

2017

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Density functional theory model study of size and structure effects on water dissociation by platinum nanoparticles

The Journal of chemical physics, 2012-07, Vol.137 (3), p.034701-034701

2012

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Charge distribution in Mn(salen) complexes

International journal of quantum chemistry, 2014-04, Vol.114 (8), p.525-533

2014

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How reliable is the ReaxFF Potential for Describing the Structure of Alkanethiols on Gold? A Molecular Dynamics Study

Journal of physics. Conference series, 2014-01, Vol.490 (1), p.12006-5

2014

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Removal of Pb(II) Ion Using PAMAM Dendrimer Grafted Graphene and Graphene Oxide Surfaces: A Molecular Dynamics Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-12, Vol.121 (48), p.9320-9329

2017

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Ruthenium–Platinum Catalysts and Direct Methanol Fuel Cells (DMFC): A Review of Theoretical and Experimental Breakthroughs

Catalysts, 2017-02, Vol.7 (12), p.47

2017

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Current In Silico Methods for Multi-Target Drug Discovery in Early Anticancer Research: The Rise of the Perturbation-Theory Machine Learning Approach

Future medicinal chemistry, 2023-09, Vol.15 (18), p.1647-1650

2023

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Catalytic Reactions on Model Gold Surfaces: Effect of Surface Steps and of Surface Doping

Catalysts, 2011-11, Vol.1 (1), p.40-51

2011

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N 2 O Hydrogenation on Silver Doped Gold Catalysts, a DFT Study

Nanomaterials (Basel, Switzerland), 2022-01, Vol.12 (3)

2022

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ChemInform Abstract: Catalytic Reactions on Model Gold Surfaces: Effect of Surface Steps and of Surface Doping

ChemInform, 2012-08, Vol.43 (33), p.no-no

2012

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Removal of Pb(II) Ion Using PAMAM Dendrimer Grafted Graphene and Graphene Oxide Surfaces: A Molecular Dynamics Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-12, Vol.121 (48), p.9320-9329

2017

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Structure-function relationships in ABCG2: insights from molecular dynamics simulations and molecular docking studies

Scientific reports, 2017-11, Vol.7 (1), p.15534-17, Article 15534

2017

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Molecular simulations of interfacial systems: challenges, applications and future perspectives

Molecular simulation, 2023-08, Vol.49 (12), p.1229-1266

2023

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Probing the efficiency of platinum nanotubes for the H2 production by water gas shift reaction: A DFT study

Applied catalysis. B, Environmental, 2020-04, Vol.263, p.118301, Article 118301

2020

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Probing the Allosteric Modulation of P‑Glycoprotein: A Medicinal Chemistry Approach Toward the Identification of Noncompetitive P‑Gp Inhibitors

ACS omega, 2023-03, Vol.8 (12), p.11281-11287

2023

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Osteocalcin levels and cognition in Huntington's disease: Preliminary results

Journal of the neurological sciences, 2023-12, Vol.455, p.121423, Article 121423

2023

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Solvation Free Energy Profile of the SCN– Ion across the Water–1,2-Dichloroethane Liquid/Liquid Interface. A Computer Simulation Study

Journal of physical chemistry. C, 2011-06, Vol.115 (22), p.11140-11146

2011

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Calculation of the intrinsic solvation free energy profile of methane across a liquid/liquid interface in computer simulations

Journal of molecular liquids, 2014-01, Vol.189, p.39-43

2014

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In Silico Modeling and Structural Analysis of Soluble Epoxide Hydrolase Inhibitors for Enhanced Therapeutic Design

Shaping the Future of Obesity Treatment: In Silico Multi-Modeling of IP6K1 Inhibitors for Obesity and Metabolic Dysfunction

Predicting the Surface Tension of Deep Eutectic Solvents: A Step Forward in the Use of Greener Solvents

Toxicity Assessment of the Binary Mixtures of Aquatic Organisms Based on Different Hypothetical Descriptors

In silico characterization of aryl benzoyl hydrazide derivatives as potential inhibitors of RdRp enzyme of H5N1 influenza virus

Adsorption of Peptides onto Carbon Nanotubes Grafted with Poly(ethylene Oxide) Chains: A Molecular Dynamics Simulation Study

N2O Hydrogenation on Silver Doped Gold Catalysts, a DFT Study

Janus Gold Nanoparticles from Nanodroplets of Alkyl Thiols: A Molecular Dynamics Study

Density functional theory model study of size and structure effects on water dissociation by platinum nanoparticles

Charge distribution in Mn(salen) complexes

How reliable is the ReaxFF Potential for Describing the Structure of Alkanethiols on Gold? A Molecular Dynamics Study

Removal of Pb(II) Ion Using PAMAM Dendrimer Grafted Graphene and Graphene Oxide Surfaces: A Molecular Dynamics Study

Ruthenium–Platinum Catalysts and Direct Methanol Fuel Cells (DMFC): A Review of Theoretical and Experimental Breakthroughs

Current In Silico Methods for Multi-Target Drug Discovery in Early Anticancer Research: The Rise of the Perturbation-Theory Machine Learning Approach

Catalytic Reactions on Model Gold Surfaces: Effect of Surface Steps and of Surface Doping

N 2 O Hydrogenation on Silver Doped Gold Catalysts, a DFT Study

ChemInform Abstract: Catalytic Reactions on Model Gold Surfaces: Effect of Surface Steps and of Surface Doping

Removal of Pb(II) Ion Using PAMAM Dendrimer Grafted Graphene and Graphene Oxide Surfaces: A Molecular Dynamics Study

Structure-function relationships in ABCG2: insights from molecular dynamics simulations and molecular docking studies

Molecular simulations of interfacial systems: challenges, applications and future perspectives

Probing the efficiency of platinum nanotubes for the H2 production by water gas shift reaction: A DFT study

Probing the Allosteric Modulation of P‑Glycoprotein: A Medicinal Chemistry Approach Toward the Identification of Noncompetitive P‑Gp Inhibitors

Osteocalcin levels and cognition in Huntington's disease: Preliminary results

Solvation Free Energy Profile of the SCN– Ion across the Water–1,2-Dichloroethane Liquid/Liquid Interface. A Computer Simulation Study

Calculation of the intrinsic solvation free energy profile of methane across a liquid/liquid interface in computer simulations

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